5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

C23H22F2N6O2 — CID 90119006

IUPAC5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)CN1C#N
InChIInChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
InChIKeyQVXSDVJDDVFLEM-XJKSGUPXSA-N
MW452.47 g/mol
LogP3.81
Rot. Bonds5

About 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 90119006) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
PubChem CID90119006
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
SMILESC[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)CN1C#N
InChIInChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1
InChIKeyQVXSDVJDDVFLEM-XJKSGUPXSA-N
XLogP3.81
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide (CID 90119006) is 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is C[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)CN1C#N.
What is the InChIKey of 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is QVXSDVJDDVFLEM-XJKSGUPXSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1.
What are the key properties of 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3R,6S)-1-cyano-6-methylpiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).